5-BOC-氨基-2-羟甲基苯基硼酸 | 850568-79-5

• 分子结构分类: 有机化合物 - 苯类化合物
• 中文名称: 5-BOC-氨基-2-羟甲基苯基硼酸
• 中文别名: 5-Boc-氨基-2-羟基甲基苯硼酸脱水合物
• 英文名称: tert-butyl (1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)carbamate
• 英文别名: 6-(Boc-amino)-1-hydroxy-2,1-benzoxaborolane；tert-butyl N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)carbamate
• CAS: 850568-79-5
• 化学式: C₁₂H₁₆BNO₄
• mdl: MFCD06659853
• 分子量: 249.074
• InChiKey: PHTYIDJNPFQYPQ-UHFFFAOYSA-N

物化性质

• 熔点：
  134-138

计算性质

• 辛醇/水分配系数(LogP)：
  2.88
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  67.8
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
5-Boc-amino-2-hydroxymethylphenylboronic acid, dehydrate
Product Name:
Synonyms: 6-(Boc-Amino)-1-hydroxy-2,1-benzoxaborolane

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

---

Section 3. Composition/information on ingredients.
5-Boc-amino-2-hydroxymethylphenylboronic acid, dehydrate
Ingredient name:
CAS number: 850568-79-5

---

Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

---

Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

---

Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

---

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels, refrigerated.

---

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

---

Section 9. Physical and chemical properties
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H16BNO4
Molecular weight: 249.1

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  5-BOC-氨基-2-羟甲基苯基硼酸 在 盐酸 、 sodium hydride 作用下， 以 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 1-hydroxy-N-methyl-3H-2,1-benzoxaborol-6-amine
  参考文献：
  名称：

  [EN] BORON CONTAINING COMPOUNDS AND THEIR USES
  [FR] COMPOSÉS CONTENANT DU BORE ET LEURS UTILISATIONS

  摘要：

  本公开涉及新颖的含硼化合物及其作为表现出杀虫活性的活性剂的用途，如抗微生物、杀虫、杀螨和/或抗寄生虫活性。还考虑了含有这种化合物的农药组合物及其在动物健康、农业或园艺中的用途。还考虑了一种促进植物表现和/或控制、减少、预防、改善或抑制动物、植物、植物部分、植物繁殖材料和/或收获的水果或蔬菜中的微生物、昆虫、蜘蛛和/或寄生虫的方法。

  公开号：

  WO2020051575A1
• 作为产物：
  描述：

  2-羟基甲基-5-硝基苯硼酸半酯 在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙酸乙酯 、 叔丁醇 为溶剂， 25.0~50.0 ℃ 、103.42 kPa 条件下， 反应 18.0h， 生成 5-BOC-氨基-2-羟甲基苯基硼酸
  参考文献：
  名称：

  [EN] BORON CONTAINING COMPOUNDS AND THEIR USES
  [FR] COMPOSÉS CONTENANT DU BORE ET LEURS UTILISATIONS

  摘要：

  本公开涉及新颖的含硼化合物及其作为表现出杀虫活性的活性剂的用途，如抗微生物、杀虫、杀螨和/或抗寄生虫活性。还考虑了含有这种化合物的农药组合物及其在动物健康、农业或园艺中的用途。还考虑了一种促进植物表现和/或控制、减少、预防、改善或抑制动物、植物、植物部分、植物繁殖材料和/或收获的水果或蔬菜中的微生物、昆虫、蜘蛛和/或寄生虫的方法。

  公开号：

  WO2020051575A1

文献信息

• Access to Unexplored 3D Chemical Space: <i>cis</i> ‐Selective Arene Hydrogenation for the Synthesis of Saturated Cyclic Boronic Acids
  作者：Akash Kaithal、Tobias Wagener、Peter Bellotti、Constantin G. Daniliuc、Lisa Schlichter、Frank Glorius

  DOI：10.1002/anie.202206687

  日期：2022.8.8

  and unexplored saturated cyclic boronic acids were synthesized using an arene hydrogenation methodology. Rhodium-catalyzed cis-selective hydrogenation of biologically important molecules comprising benzoxaborole, benzoxaborinin, and benzoxaboripin-derivatives is reported. The utility of the synthesized molecules was shown by their high tendency to form intermolecular hydrogen bonding and molecular recognition

  使用芳烃氢化方法合成了新的和未开发的饱和环状硼酸。报道了铑催化的顺式选择性氢化的生物学重要分子，包括苯并氧杂硼杂环戊烷、苯并氧杂环戊二烯和苯并氧杂环戊环衍生物。合成分子的实用性表现在它们在生理条件下形成分子间氢键和分子识别的高度趋势。
• Exploring boron applications in modern agriculture: A structure-activity relationship study of a novel series of multi-substitution benzoxaboroles for identification of potential fungicides
  作者：Chunliang Liu、Luke Steere、Cari McGregor、Brittany H. Frederick、Timothy Pastoor、Yasheen Zhou、C. Tony Liu、Yan Cai、Haibo Zhou、Musheng Xu、Jiangong Wang、Sang Hu Kim、Luke Whitesell、Leah E. Cowen、Yong-Kang Zhang

  DOI：10.1016/j.bmcl.2021.128089

  日期：2021.7
• [EN] BORON CONTAINING COMPOUNDS AND THEIR USES<br/>[FR] COMPOSÉS CONTENANT DU BORE ET LEURS UTILISATIONS
  申请人：BORAGEN INC

  公开号：WO2020051575A1

  公开（公告）日：2020-03-12

  The present disclosure contemplates novel boron-containing compounds and their uses as active agents that exhibit pesticidal activity such as antimicrobial, insecticidal, arachnicidal, and/or anti parasitic activity. An agrochemical composition containing such a compound and its use in, animal health, agriculture, or horticulture is also contemplated. A method for promoting plant performance and/or controlling, reducing, preventing, ameliorating, or inhibiting microbes, insects, arachnids, and/or parasites on or in an animal, a plant, a plant part, plant propagation material, and/or harvested fruits or vegetables is also contemplated.

  本公开涉及新颖的含硼化合物及其作为表现出杀虫活性的活性剂的用途，如抗微生物、杀虫、杀螨和/或抗寄生虫活性。还考虑了含有这种化合物的农药组合物及其在动物健康、农业或园艺中的用途。还考虑了一种促进植物表现和/或控制、减少、预防、改善或抑制动物、植物、植物部分、植物繁殖材料和/或收获的水果或蔬菜中的微生物、昆虫、蜘蛛和/或寄生虫的方法。